Water analysis you can trust

3D-RISM analysis in Flare will help you understand which water molecules are tightly bound to the active site of the protein and which are energetically unfavorable. This can give valuable insights into structure-activity relationships and help you decide where to place ligand atoms.

Cresset’s 3D-RISM analysis utilizes the advanced inter-molecular descriptions of the XED force field to give you a water analysis you can trust.

  • Understand water energetics of your protein
  • Calculate optimal locations of water around your ligands
  • Design new ligands and understand their water interaction in a few minutes on your laptop
  • Perfect protein interaction potentials by including stable waters in the analysis.

Understand ligand binding

The position and energetics of water molecules in and around the active site is of crucial importance in understanding ligand binding.

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